CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103099_t1 (3194)

Formula C₂₀H₁₆N₄O

MW 328.37

InChIKey JFZGEPPVLYJUNT-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 4.1996

PSA 70.67

MR 98.6434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.00899

PM7_Total_Energy_ev -3709.96875

PM7_Electronic_Energy_ev -27171.46055

PM7_Dipole_Debye 3.10303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 352.82

PM7_COSMO_Volue_cubic_ang 383.26

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.3040960694196735

OPENEYE_Name ~{N}-[6-(6-quinolyl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide

SMILES c1cc2cc(ccc2nc1)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5

Canonical_SMILES O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc2c(c1)cccn2

InChI 1/C20H16N4O/c25-20(12-3-4-12)22-19-16-7-5-14(11-18(16)23-24-19)13-6-8-17-15(10-13)2-1-9-21-17/h1-2,5-12H,3-4H2,(H2,22,23,24,25)/f/h22-23H

InChI_3D 1S/C20H16N4O/c25-20(12-3-4-12)22-19-16-7-5-14(11-18(16)23-24-19)13-6-8-17-15(10-13)2-1-9-21-17/h1-2,5-12H,3-4H2,(H2,22,23,24,25)

AuxInfo 1/1/N:1,2,18,19,4,5,3,6,9,7,8,20,12,13,10,11,14,15,16,17,21,24,22,23,25/E:(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;s1;s2s7;s3;s5d7;s4d8s12;s6d10;s8d11;s11;;;s18;s17s18s19;d9s14;s15;d16s22;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s22;s24;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-2.6015,-.4986,0;-1.7356,.0029,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-.8609,-1.5069,0;3.4848,1.0014,0;1.7371,0,0;-2.6069,-1.4986,0;;-.8653,-.5013,0;1.7414,1.0089,0;-1.7355,-2.0034,0;-3.3564,-2.1714,0;-5.0044,-2.7041,0;-6.3597,-3.4229,0;-6.9744,-2.6342,0;-5.9823,-2.4948,0;2.6125,1.5125,0;-1.9464,-2.9881,0;-2.9481,-3.0921,0;-4.3342,-1.962,0;-4.6969,-3.6557,0;3.9121,-.2597,0;2.6011,-1.0053,0;-3.034,-.2478,0;-1.7356,.5029,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-.4282,-1.7576,0;3.9191,1.2491,0;-6.6948,-3.7939,0;-5.9361,-3.6886,0;-7.1287,-2.1586,0;-7.4161,-2.8686,0;-5.9645,-1.9951,0;-1.6124,-3.3602,0;-4.488,-1.4862,0;

Duplicates CHEMBL103099_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103099_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103099_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103099_t1.sdf

Formula	C₂₀H₁₆N₄O
MW	328.37
InChIKey	JFZGEPPVLYJUNT-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	4.1996
PSA	70.67
MR	98.6434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.00899
PM7_Total_Energy_ev	-3709.96875
PM7_Electronic_Energy_ev	-27171.46055
PM7_Dipole_Debye	3.10303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	352.82
PM7_COSMO_Volue_cubic_ang	383.26
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.3040960694196735
OPENEYE_Name	~{N}-[6-(6-quinolyl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc2cc(ccc2nc1)c3ccc4c(c3)[nH]nc4NC(=O)C5CC5
Canonical_SMILES	O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc2c(c1)cccn2
InChI	1/C20H16N4O/c25-20(12-3-4-12)22-19-16-7-5-14(11-18(16)23-24-19)13-6-8-17-15(10-13)2-1-9-21-17/h1-2,5-12H,3-4H2,(H2,22,23,24,25)/f/h22-23H
InChI_3D	1S/C20H16N4O/c25-20(12-3-4-12)22-19-16-7-5-14(11-18(16)23-24-19)13-6-8-17-15(10-13)2-1-9-21-17/h1-2,5-12H,3-4H2,(H2,22,23,24,25)
AuxInfo	1/1/N:1,2,18,19,4,5,3,6,9,7,8,20,12,13,10,11,14,15,16,17,21,24,22,23,25/E:(3,4)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;;;s1;s2s7;s3;s5d7;s4d8s12;s6d10;s8d11;s11;;;s18;s17s18s19;d9s14;s15;d16s22;s16s17;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s22;s24;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-2.6015,-.4986,0;-1.7356,.0029,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-.8609,-1.5069,0;3.4848,1.0014,0;1.7371,0,0;-2.6069,-1.4986,0;;-.8653,-.5013,0;1.7414,1.0089,0;-1.7355,-2.0034,0;-3.3564,-2.1714,0;-5.0044,-2.7041,0;-6.3597,-3.4229,0;-6.9744,-2.6342,0;-5.9823,-2.4948,0;2.6125,1.5125,0;-1.9464,-2.9881,0;-2.9481,-3.0921,0;-4.3342,-1.962,0;-4.6969,-3.6557,0;3.9121,-.2597,0;2.6011,-1.0053,0;-3.034,-.2478,0;-1.7356,.5029,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;-.4282,-1.7576,0;3.9191,1.2491,0;-6.6948,-3.7939,0;-5.9361,-3.6886,0;-7.1287,-2.1586,0;-7.4161,-2.8686,0;-5.9645,-1.9951,0;-1.6124,-3.3602,0;-4.488,-1.4862,0;
Duplicates	CHEMBL103099_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103099_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103099_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103099_t1.sdf